(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C16H20N2O4S — CID 7999096

IUPAC(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3[C@@H]2C)c1
InChIInChI=1S/C16H20N2O4S/c1-12-14-5-4-8-17(14)9-10-18(12)23(19,20)16-11-13(21-2)6-7-15(16)22-3/h4-8,11-12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyLHQYLXNQADGEOK-LBPRGKRZSA-N
MW336.41 g/mol
LogP2.27
Rot. Bonds4

About (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 7999096) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID7999096
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3[C@@H]2C)c1
InChIInChI=1S/C16H20N2O4S/c1-12-14-5-4-8-17(14)9-10-18(12)23(19,20)16-11-13(21-2)6-7-15(16)22-3/h4-8,11-12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyLHQYLXNQADGEOK-LBPRGKRZSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 8796372
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
2-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55689553
1-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994216
1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994227
2-(2,5-dimethoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750681
1-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994247
1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
2-(3-bromophenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 4804000
(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 8799665
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 7999096) is (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3[C@@H]2C)c1.
What is the InChIKey of (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LHQYLXNQADGEOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-12-14-5-4-8-17(14)9-10-18(12)23(19,20)16-11-13(21-2)6-7-15(16)22-3/h4-8,11-12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 336.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 7999096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).